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ID: ALA4438010
Max Phase: Preclinical
Molecular Formula: C19H16BrN3O2
Molecular Weight: 398.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C19H16BrN3O2/c20-16-9-7-13(8-10-16)17(24)21-19-23-22-18(25-19)15-6-5-12-3-1-2-4-14(12)11-15/h5-11H,1-4H2,(H,21,23,24)
Standard InChI Key: VGEPDSRTNAGLDS-UHFFFAOYSA-N
Associated Targets(Human)
Brain adenylate cyclase 1 372 Activities
Adenylate cyclase type VIII 190 Activities
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HEK293 82097 Activities
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Adenylate cyclase type II 148 Activities
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Adenylate cyclase type V 137 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.26 | Molecular Weight (Monoisotopic): 397.0426 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.97 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.56 |
References
| 1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP.. (2019) Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2+/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain., 162 [PMID:30472604] [10.1016/j.ejmech.2018.11.036] |
Source
Source(1):